3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile

C22H32N4O4 — CID 42630744

IUPAC3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile
SMILESN#CCCOCC1CC(COCCC#N)C(COCCC#N)CC1COCCC#N
InChIInChI=1S/C22H32N4O4/c23-5-1-9-27-15-19-13-21(17-29-11-3-7-25)22(18-30-12-4-8-26)14-20(19)16-28-10-2-6-24/h19-22H,1-4,9-18H2
InChIKeyCCZTVVBZUCBQOJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.97
Rot. Bonds16

About 3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile

3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile (PubChem CID 42630744) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile.

Molecular Properties

Compound Name3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile
PubChem CID42630744
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile
SMILESN#CCCOCC1CC(COCCC#N)C(COCCC#N)CC1COCCC#N
InChIInChI=1S/C22H32N4O4/c23-5-1-9-27-15-19-13-21(17-29-11-3-7-25)22(18-30-12-4-8-26)14-20(19)16-28-10-2-6-24/h19-22H,1-4,9-18H2
InChIKeyCCZTVVBZUCBQOJ-UHFFFAOYSA-N
XLogP2.97
TPSA132.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile?
The IUPAC name of 3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile (CID 42630744) is 3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile.
What is the SMILES notation for 3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile?
The canonical SMILES for 3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile is N#CCCOCC1CC(COCCC#N)C(COCCC#N)CC1COCCC#N.
What is the InChIKey of 3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile?
The InChIKey is CCZTVVBZUCBQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c23-5-1-9-27-15-19-13-21(17-29-11-3-7-25)22(18-30-12-4-8-26)14-20(19)16-28-10-2-6-24/h19-22H,1-4,9-18H2.
What are the key properties of 3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile?
3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile has a molecular weight of 416.52 g/mol, XLogP of 2.97, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile is sourced from PubChem (CID 42630744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).